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赵纪军
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任职 : 三束材料改性教育部重点实验室主任

性别: 男

毕业院校: 南京大学

学位: 博士

所在单位: 物理学院

学科: 凝聚态物理

电子邮箱: zhaojj@dlut.edu.cn

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Theoretical identification of the lowest-energy structure of (SiC)(12) heterocluster: Segregation of C and Si in planar and cage structures

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论文类型: 期刊论文

发表时间: 2009-01-07

发表刊物: CHEMICAL PHYSICS

收录刊物: SCIE

卷号: 355

期号: 1

页面范围: 31-36

ISSN号: 0301-0104

关键字: (SiC)(12) cluster; Segregation of C and Si atoms; Density functional

摘要: The structures and relative stabilities of various plane and cage isomers of (SiC)(12) cluster have been systematically computed using density functional theory at the level of BLYP. A number of starting configurations were generated from the low-energy isomers of C-24 cluster via replacing 12 C atoms by Si atoms, which are D-6h planar structure, and the D-6d, D-2h, O-h, and D-4h symmetrical fullerene cages. The heterofullerene cage obeying six isolated squares rules are not the most preferred structural motif for (SiC)(12) cluster. The structural candidates with fully alternating Si-C arrangement are energetically unfavorable. Instead, the (SiC)(12) cluster tend to adopt plane, bowl, saddle, and highly distorted cage structures. In all cases, segregation of C atoms is a common feature. (C) 2008 Elsevier B.V. All rights reserved.

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